(3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one

C26H27NO2 — CID 66559393

IUPAC(3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one
SMILESC[C@]12CCC3=CC4=C(CCCC4=O)O[C@H]3[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C26H27NO2/c1-26-11-9-18-14-20-23(28)3-2-4-24(20)29-25(18)22(26)8-7-21(26)17-6-5-16-10-12-27-15-19(16)13-17/h5-6,10,12-15,21-22,25H,2-4,7-9,11H2,1H3/t21-,22+,25-,26-/m1/s1
InChIKeyYSQKPPYWORFJOF-USXZWKKNSA-N
MW385.51 g/mol
LogP5.86
Rot. Bonds1

About (3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one

(3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one (PubChem CID 66559393) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one.

Molecular Properties

Compound Name(3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one
PubChem CID66559393
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name(3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one
SMILESC[C@]12CCC3=CC4=C(CCCC4=O)O[C@H]3[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C26H27NO2/c1-26-11-9-18-14-20-23(28)3-2-4-24(20)29-25(18)22(26)8-7-21(26)17-6-5-16-10-12-27-15-19(16)13-17/h5-6,10,12-15,21-22,25H,2-4,7-9,11H2,1H3/t21-,22+,25-,26-/m1/s1
InChIKeyYSQKPPYWORFJOF-USXZWKKNSA-N
XLogP5.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one?
The IUPAC name of (3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one (CID 66559393) is (3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one.
What is the SMILES notation for (3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one?
The canonical SMILES for (3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one is C[C@]12CCC3=CC4=C(CCCC4=O)O[C@H]3[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of (3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one?
The InChIKey is YSQKPPYWORFJOF-USXZWKKNSA-N. The full InChI is InChI=1S/C26H27NO2/c1-26-11-9-18-14-20-23(28)3-2-4-24(20)29-25(18)22(26)8-7-21(26)17-6-5-16-10-12-27-15-19(16)13-17/h5-6,10,12-15,21-22,25H,2-4,7-9,11H2,1H3/t21-,22+,25-,26-/m1/s1.
What are the key properties of (3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one?
(3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one has a molecular weight of 385.51 g/mol, XLogP of 5.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,11aS,11bR)-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,5,8,9,10,11a,11b-decahydroindeno[4,5-b]chromen-7-one is sourced from PubChem (CID 66559393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).